logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06225580

 MMsINC code: MMs03620598
Type: Neutral
Formula: C20H22F2N2O2
SMILES:   Fc1cc(F)ccc1C(N1CCCCC1C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C20H22F2N2O2/c1-2-13-6-9-17(23-12-13)19(15-8-7-14(21)11-16(15)22)24-10-4-3-5-18(24)20(25)26/h6-9,11-12,18-19H,2-5,10H2,1H3,(H,25,26)/t18-,19+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=102.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.404 g/mol  logS: -3.93465  SlogP: 4.04617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185651  Sterimol/B1: 3.20986  Sterimol/B2: 4.97828  Sterimol/B3: 5.21251
  Sterimol/B4: 6.93867  Sterimol/L: 14.214 
 
 Surface and Volume Properties
  Accessible surface: 581.6  Positive charged surface: 374.074  Negative charged surface: 207.526  Volume: 332.625
  Hydrophobic surface: 489.606  Hydrophilic surface: 91.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.